5F1M
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5F4N
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![BU of 5f4n by Molmil](/molmil-images/mine/5f4n) | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | Authors: | Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A. | Deposit date: | 2015-12-03 | Release date: | 2016-05-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737). J.Med.Chem., 59, 2016
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6AHS
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![BU of 6ahs by Molmil](/molmil-images/mine/6ahs) | Mouse Kallikrein 7 in complex with imidazolinylindole derivative | Descriptor: | 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Sugawara, H. | Deposit date: | 2018-08-20 | Release date: | 2019-01-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery and structure-activity relationship of imidazolinylindole derivatives as kallikrein 7 inhibitors. Bioorg. Med. Chem. Lett., 29, 2019
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5F2F
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![BU of 5f2f by Molmil](/molmil-images/mine/5f2f) | Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain | Descriptor: | 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide, GLYCEROL, Protein FimH | Authors: | Kalas, V, Hultgren, S.J. | Deposit date: | 2015-12-01 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.665 Å) | Cite: | Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI. Chemmedchem, 11, 2016
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4WM8
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![BU of 4wm8 by Molmil](/molmil-images/mine/4wm8) | Crystal Structure of Human Enterovirus D68 | Descriptor: | DECANOIC ACID, VP1, VP2, ... | Authors: | Liu, Y, Sheng, J, Fokine, A, Meng, G, Long, F, Kuhn, R.J, Rossmann, M.G. | Deposit date: | 2014-10-08 | Release date: | 2015-01-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Virus structure. Structure and inhibition of EV-D68, a virus that causes respiratory illness in children. Science, 347, 2015
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4WNX
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![BU of 4wnx by Molmil](/molmil-images/mine/4wnx) | Netrin 4 lacking the C-terminal Domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | McDougall, M, Patel, T, Reuten, R, Meier, M, Koch, M, Stetefeld, J. | Deposit date: | 2014-10-14 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.723 Å) | Cite: | Structural decoding of netrin-4 reveals a regulatory function towards mature basement membranes. Nat Commun, 7, 2016
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4X25
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4X2Y
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![BU of 4x2y by Molmil](/molmil-images/mine/4x2y) | Crystal structure of a chimeric Murine Norovirus NS6 protease (inactive C139A mutant) in which the P4-P4 prime residues of the cleavage junction in the extended C-terminus have been replaced by the corresponding residues from the NS2-3 junction. | Descriptor: | NS6 Protease,NS6 Protease | Authors: | Leen, E.N, Pfeil, M.-P, Fernandes, H, Curry, S. | Deposit date: | 2014-11-27 | Release date: | 2015-02-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.417 Å) | Cite: | Structure determination of Murine Norovirus NS6 proteases with C-terminal extensions designed to probe protease-substrate interactions. Peerj, 3, 2015
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5EVO
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![BU of 5evo by Molmil](/molmil-images/mine/5evo) | Structure of Dehydroascrobate Reductase from Pennisetum Americanum in complex with two non-native ligands, Acetate in the G-site and Glycerol in the H-site | Descriptor: | ACETATE ION, Dehydroascorbate reductase, GLYCEROL | Authors: | Kumar, A.O, Das, B.K, Arockiasamy, A. | Deposit date: | 2015-11-20 | Release date: | 2016-05-04 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Non-native ligands define the active site of Pennisetum glaucum (L.) R. Br dehydroascorbate reductase. Biochem.Biophys.Res.Commun., 473, 2016
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6ATP
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6APX
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![BU of 6apx by Molmil](/molmil-images/mine/6apx) | Crystal structure of human dual specificity phosphatase 1 catalytic domain (C258S) as a maltose binding protein fusion in complex with the monobody YSX1 | Descriptor: | GLYCEROL, Maltose-binding periplasmic protein,Dual specificity protein phosphatase 1, Monobody YSX1, ... | Authors: | Gumpena, R, Lountos, G.T, Sreejith, R.K, Tropea, J.E, Cherry, S, Waugh, D.S. | Deposit date: | 2017-08-18 | Release date: | 2017-11-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.491 Å) | Cite: | Crystal structure of the human dual specificity phosphatase 1 catalytic domain. Protein Sci., 27, 2018
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6AU5
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6AVC
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4WVO
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![BU of 4wvo by Molmil](/molmil-images/mine/4wvo) | An engineered PYR1 mandipropamid receptor in complex with mandipropamid and HAB1 | Descriptor: | (2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide, Abscisic acid receptor PYR1, MAGNESIUM ION, ... | Authors: | Peterson, F.C, Volkman, B.F, Cutler, S.R. | Deposit date: | 2014-11-06 | Release date: | 2015-02-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | Agrochemical control of plant water use using engineered abscisic acid receptors. Nature, 520, 2015
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6ATQ
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4X1L
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6ANE
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![BU of 6ane by Molmil](/molmil-images/mine/6ane) | Crystal Structure of Ideonella sakaiensis PET Hydrolase | Descriptor: | MAGNESIUM ION, Poly(ethylene terephthalate) hydrolase | Authors: | Galaz-Davison, P, Sotomayor, M, Parra, L.P, Ramirez-Sarmiento, C.A. | Deposit date: | 2017-08-12 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Active Site Flexibility as a Hallmark for Efficient PET Degradation by I. sakaiensis PETase. Biophys. J., 114, 2018
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6AOX
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2FW2
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![BU of 2fw2 by Molmil](/molmil-images/mine/2fw2) | Catalytic domain of CDY | Descriptor: | Testis-specific chromodomain protein Y 2 | Authors: | Min, J.R, Antoshenko, T, Wu, H, Weigelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2006-01-31 | Release date: | 2006-02-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Crystal Structure of catalytic domain of Human Testis-specific chromodomain protein Y. To be Published
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5F46
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![BU of 5f46 by Molmil](/molmil-images/mine/5f46) | Crystal structure of an aminoglycoside acetyltransferase meta-AAC0020 from an uncultured soil metagenomic sample, apoenzyme form | Descriptor: | CHLORIDE ION, aminoglycoside acetyltransferase meta-AAC0020 | Authors: | Xu, Z, Skarina, T, Stogios, P.J, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-12-03 | Release date: | 2015-12-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural and Functional Survey of Environmental Aminoglycoside Acetyltransferases Reveals Functionality of Resistance Enzymes. ACS Infect Dis, 3, 2017
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5B74
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![BU of 5b74 by Molmil](/molmil-images/mine/5b74) | Crystal structure of conjoined Pyrococcus furiosus L-asparaginase with peptide | Descriptor: | CHLORIDE ION, CITRATE ANION, L-asparaginase, ... | Authors: | Sharma, P, Tomar, R, Nath, S.K, Kundu, B, Ashish, F. | Deposit date: | 2016-06-05 | Release date: | 2017-06-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.039 Å) | Cite: | Heat induces end to end repetitive association in P. furiosus L-asparaginase which enables its thermophilic property. Sci Rep, 10, 2020
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5BX0
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4X1M
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6AQ5
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7AYF
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![BU of 7ayf by Molmil](/molmil-images/mine/7ayf) | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-110 | Descriptor: | 14-3-3 protein sigma, 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde, CALCIUM ION, ... | Authors: | Wolter, M, Dijck, L.v, Ottmann, C. | Deposit date: | 2020-11-12 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions. J.Am.Chem.Soc., 143, 2021
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